7-cyclopentyl-2-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 583926
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(n(cnn1)C(C)C)CN1CC2(C(=O)N(C3CCCC3)CCC2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1nncn1C(C)C)C1CCCC1
• InChI: InChI=1S/C19H31N5O/c1-15(2)24-14-20-21-17(24)12-22-11-9-19(13-22)8-5-10-23(18(19)25)16-6-3-4-7-16/h14-16H,3-13H2,1-2H3
• InChIKey: TZZMFQJVCKJSSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopentyl-2-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclopentyl-2-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclopentyl-2-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.96222675
• LogD (pH = 7.4): 0.74116427
• Log P: 1.2125573
• 摩尔折射率: 100.1889 cm^3
• 极化性: 38.039177 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.64
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4